vasp 
  6.2.1  
  16May21 (build Apr 11 2022 11:03:26) complex                          parallel 
  Lin64 
  2024 08 21 
  22:20:45 
 
 
  191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack  (TSS)
       0
  Normal
  Normal (blocked Davidson)
   F  
       1
       2
       1
      95
       2
      -1
        0.00001000
       -0.02000000
       0
       2
       1
      400.00000000
        1.11000000      0.73000000      0.77000000      0.32000000
  Auto
       1
        0.20000000
       1
   F  
   F  
       1
 
 
  
   
    
           20.00000000       0.00000000       0.00000000 
            0.00000000      15.00000000       0.00000000 
            0.00000000       0.00000000      15.00000000 
    
       4500.00000000 
    
            0.05000000       0.00000000       0.00000000 
            0.00000000       0.06666667       0.00000000 
            0.00000000       0.00000000       0.06666667 
    
   
   
           0.37266185       0.46347529       0.46237760 
           0.44519017       0.48375889       0.51101798 
           0.35161628       0.35940167       0.48938261 
           0.57688739       0.49244219       0.56247251 
           0.31287817       0.54785402       0.50612352 
           0.36035586       0.32280845       0.57602573 
           0.37443361       0.47002202       0.33825600 
           0.46316579       0.43521887       0.54762427 
           0.54013547       0.46942493       0.51447602 
           0.62735923       0.48024933       0.54493850 
           0.26181936       0.53137494       0.48454352 
           0.31465053       0.55034210       0.57932387 
           0.32526198       0.61485985       0.48109820 
           0.36452991       0.24988379       0.57040219 
           0.40655196       0.34698118       0.60875283 
           0.31829410       0.33947857       0.62066642 
           0.37038607       0.53995239       0.31665146 
           0.41855222       0.44087338       0.30586717 
           0.33004451       0.43504315       0.31252103 
           0.56396067       0.53820573       0.61489058 
   
  
  
           1 
           2 
           3 
           4 
           5 
           6 
           7 
           8 
           9 
          10 
          11 
          12 
          13 
          14 
          15 
          16 
          17 
          18 
          19 
          20 
  
 
 
  
          1        1        1 
         0.00000000       0.00000000       0.00000000 
         1.00000000       0.00000000       0.00000000 
         0.00000000       1.00000000       0.00000000 
         0.00000000       0.00000000       1.00000000 
         0.00000000       0.00000000       0.00000000 
  
  
          0.00000000       0.00000000       0.00000000 
  
  
          1.00000000 
  
 
 
  
   191-->195: H radical away from DMDMOS, D
    F  
  
  
   normal
       400.00000000
       644.87300000
         0.00001000
       38
       10
       34
       -1
       -1
        45.00000000
        0
        0
        0
        0
         0.00000000
   
         1
          0.20000000
          0.50000000
     T  
     T  
   
   
     T  
         -0.00050000     -0.00050000     -0.00050000     -0.00050000
      -100
         2
     F  
   
   
         0
         2
         1
   
   
         1
     F  
          1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000      1.00000000

         -1.00000000
     F  
          0.00000000      0.00000000      1.00000000
     F  
          0.00000000      0.00000000      0.00000000
     F  
   
   
     F  
     F  
   
   
        95
        -5
         2
        400.00000000
    
      T  
      F  
           0.00000000
           0.00000007
           0.30000000
          4
           0.40000000
    
   
   
          0.40000000
          1.00000000
          0.10000000
          1.60000000
          1.00000000
    
          4
      F  
        -45
         100.00000000
          1
          1
          5
    
   
   
     F  
     F  
         0
          1.00000000
       -100.00000000   -100.00000000   -100.00000000
          0.00000000
   
  
  
       98
       80
       80
      196
      160
      160
    F  
  
  
        0
       -1
        0
        2
         0.00000000
        -0.02000000
        0
         0.50000000
        -3.00000000
         1.00000000
  
  
         0.00010000
         0.00010000
        1
        1
      256
        16.00000000
  
  
        2
         0.00001000
  
  
        0
         1.11000000      0.73000000      0.77000000      0.32000000
      301
        10.00000000
       -10.00000000
         0.00000000
  
  
        1
    F  
    F  
    F  
    F  
    F  
    F  
    F  
    F  
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
        2
        4
       -1
    T  
    F  
    F  
    F  
    F  
    F  
  
  
        3
       -1
    F  
        28.08500000     16.00000000     12.01100000      1.00000000
         0.00000000      0.00000000      0.00000000      0.00000000
         1.00000000      1.00000000      1.00000000      1.00000000
    T  
  
   T  
   F  
       0
   F  
       0
  
   --
        1
    F  
   
    F  
    F  
    F  
    F  
    F  
        -1.00000000
        0
        0
         0.00000000
         0.00000000
         0.00000000
         1.00000000
         1.00000000
         1.00000000
         1.00000000
        1
        1
        1
    F  
    F  
    F  
        0
        0
    F  
         0.00000000
         0.00000000
        0
  
  
    F  
        -0.84910000
         0.12340000
         1.00000000
         0.00000000
  
  
        0
       135.00000000
         1.00000000
  
  
    F  
    F  
    F  
    F  
        0
         0.10000000
        -1.00000000
         0.00200000
        -0.10000000
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
  
  
    F  
         0.00000000      0.00000000      0.00000000
    T  
    F  
    F  
    F  
    T  
        0
         0.00000000      0.00000000      0.00000000
         0.00000000      0.00000000      0.00000000
  
  
    F  
    F  
    F  
    F  
    T  
        0
       -1     0     0     0
    F  
    F  
    F  
    F  
    F  
    F  
        2
    F  
    F  
    F  
    F  
    F  
    F  
        -2.00000000
        -2.00000000
        -1.00000000
    F  
       -1
         0.00000000
        0
        0
       -1
       -1
       -1
       95
        1
        3
        4
        0
       -30.00000000
       -30.00000000
      -200.00000000
        0
        -0.10000000
    F  
    F  
    F  
    F  
    F  
    F  
    F  
        1
        1
        1
     2800
        0
       -1
       -1
         0.80000001
         1.00000000
  
  
         0.00000000
         0.00000000      0.00000000      0.00000000
         0.00000000
         0.00000000
         0.00000000
  
  
    F  
  
 
 
        20 
         4 
  
   ion
   element
   atomtype
   
    Si   1
    O    2
    O    2
    C    3
    C    3
    C    3
    C    3
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
    H    4
   
  
  
   type
   atomspertype
   element
   mass
   valence
   pseudopotential
   
       1Si     28.08500000      4.00000000  PAW_PBE Si 05Jan2001                  
       2O      16.00000000      6.00000000  PAW_PBE O 08Apr2002                   
       4C      12.01100000      4.00000000  PAW_PBE C 08Apr2002                   
      13H       1.00000000      1.00000000  PAW_PBE H 15Jun2001                   
   
  
 
 
  
   
          20.00000000       0.00000000       0.00000000 
           0.00000000      15.00000000       0.00000000 
           0.00000000       0.00000000      15.00000000 
   
      4500.00000000 
   
           0.05000000       0.00000000       0.00000000 
           0.00000000       0.06666667       0.00000000 
           0.00000000       0.00000000       0.06666667 
   
  
  
          0.37266185       0.46347529       0.46237760 
          0.44519017       0.48375889       0.51101798 
          0.35161628       0.35940167       0.48938261 
          0.57688739       0.49244219       0.56247251 
          0.31287817       0.54785402       0.50612352 
          0.36035586       0.32280845       0.57602573 
          0.37443361       0.47002202       0.33825600 
          0.46316579       0.43521887       0.54762427 
          0.54013547       0.46942493       0.51447602 
          0.62735923       0.48024933       0.54493850 
          0.26181936       0.53137494       0.48454352 
          0.31465053       0.55034210       0.57932387 
          0.32526198       0.61485985       0.48109820 
          0.36452991       0.24988379       0.57040219 
          0.40655196       0.34698118       0.60875283 
          0.31829410       0.33947857       0.62066642 
          0.37038607       0.53995239       0.31665146 
          0.41855222       0.44087338       0.30586717 
          0.33004451       0.43504315       0.31252103 
          0.56396067       0.53820573       0.61489058 
  
  
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     F  F  F 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
     T  T  T 
  
  
         -3.00000000       0.00000000       0.00010000       0.00010000 
  
 
 
  
       0.63    0.65
       1.59    1.61
   
          1.68550828 
       2502.50323527 
      -3726.03899200 
        128.16115669 
       1243.05329558 
      -1231.45038952 
          0.00039196 
       -259.03748086 
       1718.32325843 
        377.19998384 
        377.19959188 
        377.19985319 
   
  
  
       0.71    0.72
       0.71    0.72
   
         80.53294383 
         80.57728290 
         80.54772352 
   
  
  
       0.60    0.61
       0.60    0.61
   
        -93.10527280 
        -93.04885384 
        -93.08646648 
   
  
  
       0.59    0.59
       0.59    0.60
   
       -115.26530194 
       -115.20888298 
       -115.24649562 
   
  
  
       0.55    0.55
       0.61    0.61
   
       -115.76677964 
       -115.71036069 
       -115.74797332 
   
  
  
       0.31    0.31
       1.29    1.30
   
       -104.52036913 
       -104.46395017 
       -104.50156281 
   
  
  
       0.31    0.31
       1.29    1.30
   
       -103.01577547 
       -102.95935651 
       -102.99696915 
   
  
  
       0.32    0.33
       1.31    1.33
   
       -102.57697485 
       -102.52055589 
       -102.55816853 
   
  
  
       0.37    0.38
       1.37    1.38
   
       -102.49003740 
       -102.43361844 
       -102.47123108 
   
  
  
       0.35    0.37
       1.37    1.39
   
       -102.47717607 
       -102.42075711 
       -102.45836975 
   
  
  
       0.33    0.34
       1.37    1.38
   
       -102.46752474 
       -102.41110578 
       -102.44871842 
   
  
  
       0.38    0.39
       1.44    1.45
   
       -102.46636140 
       -102.40994244 
       -102.44755508 
   
  
  
       0.34    0.34
       1.39    1.40
   
       -102.46924955 
       -102.41283059 
       -102.45044323 
   
  
  
       0.38    0.38
       1.43    1.43
   
       -102.47626121 
       -102.41984225 
       -102.45745489 
   
  
  
       0.34    0.34
       1.43    1.43
   
       -102.48072540 
       -102.42430644 
       -102.46191908 
   
  
  
       0.41    0.41
       1.39    1.40
   
       -102.48577760 
       -102.42935864 
       -102.46697128 
   
  
  
       0.41    0.42
       1.45    1.46
   
       -102.48587334 
       -102.42945439 
       -102.46706703 
   
  
  
       0.37    0.38
       1.43    1.44
   
       -102.49017180 
       -102.43375284 
       -102.47136548 
   
  
  
       0.40    0.41
       1.45    1.45
   
       -102.49101152 
       -102.43459256 
       -102.47220520 
   
  
  
       0.29    0.30
       1.29    1.29
   
       -102.49419163 
       -102.43777267 
       -102.47538531 
   
  
  
       0.40    0.42
       1.48    1.50
   
       -102.49428018 
       -102.43786122 
       -102.47547386 
   
  
  
       0.37    0.38
       1.41    1.41
   
       -102.49692465 
       -102.44050569 
       -102.47811833 
   
  
  
       0.41    0.41
       1.40    1.40
   
       -102.49713612 
       -102.44071716 
       -102.47832980 
   
  
  
       0.48    0.48
       1.48    1.49
   
       -150.17279759 
       -150.09123264 
       -150.14560928 
   
  
  
       0.42    0.42
       1.44    1.44
   
      -1494.45312592 
      -1494.39787666 
      -1494.43470950 
   
  
  
       0.24    0.25
       1.11    1.11
   
       -101.28689820 
       -101.23047924 
       -101.26809188 
   
  
  
       0.26    0.27
       1.16    1.17
   
       -102.69900747 
       -102.64258851 
       -102.68020115 
   
  
  
       0.26    0.26
       1.30    1.30
   
     -18050.41382921 
     -18050.35741029 
     -18050.39502290 
   
  
  
       0.23    0.23
       1.01    1.01
   
    -141962.68946733 
    -141962.63304857 
    -141962.67066107